Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states (Q57402630)

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English	Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states	article

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scholarly article

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Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states (English)

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object named as

Donald G. Truhlar

2

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author name string

Rozeanne Steckler

1

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Bruce C. Garrett

3

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language of work or name

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publication date

15 June 1986

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Journal of Chemical Physics

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84

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12

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6712-6718

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Variational transition-state theory

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https://api.crossref.org/works/10.1063%2F1.450673

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Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

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Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H

1 reference

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WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

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Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

1 reference

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Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions

1 reference

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Calculation of partial widths and isotope effects for reactive resonances by a reaction‐path Hamiltonian model: Test against accurate quantal results for a twin‐saddle point system

1 reference

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A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions

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Semiclassical vibrationally adiabatic model for resonances in reactive collisions

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Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states

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https://api.crossref.org/works/10.1063%2F1.450673

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Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs

1 reference

https://api.crossref.org/works/10.1063%2F1.450673

21 January 2018

Exact tunneling calculations

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https://api.crossref.org/works/10.1063%2F1.450673

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Semiclassical tunneling calculations

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https://api.crossref.org/works/10.1063%2F1.450673

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Improved treatment of threshold contributions in variational transition-state theory

1 reference

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Vibrationally adiabatic models for reactive tunneling

1 reference

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21 January 2018

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10.1063/1.450673

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